1-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 729265
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2CCN(C(=O)C)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H26N4O2/c1-13(22)20-8-5-15(6-9-20)17(23)21-10-3-14(4-11-21)16-18-7-12-19(16)2/h7,12,14-15H,3-6,8-11H2,1-2H3
• InChIKey: AUVTVUKSOQJSAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}piperidine

理论计算性质

Provided by Chembridge

• LOG S: -2.72
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: -0.13

JChem

• 摩尔折射率: 88.3452 cm^3
• 极化性: 33.82208 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.067334
• LogD (pH = 7.4): -0.40407658
• Log P: -0.3714431